5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C29H28N6O4 — CID 121436401

About 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436401) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436401
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1noc2ccc(-c3ccc(-n4ncc5c(=O)n(CC6(O)CCN(C(=O)C7CC7)CC6)cnc54)cc3)cc12
• InChI: InChI=1S/C29H28N6O4/c1-18-23-14-21(6-9-25(23)39-32-18)19-4-7-22(8-5-19)35-26-24(15-31-35)28(37)34(17-30-26)16-29(38)10-12-33(13-11-29)27(36)20-2-3-20/h4-9,14-15,17,20,38H,2-3,10-13,16H2,1H3
• InChIKey: HGPFRTNCZINSPS-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 119.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436401) is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1noc2ccc(-c3ccc(-n4ncc5c(=O)n(CC6(O)CCN(C(=O)C7CC7)CC6)cnc54)cc3)cc12.

What is the InChIKey of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is HGPFRTNCZINSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-18-23-14-21(6-9-25(23)39-32-18)19-4-7-22(8-5-19)35-26-24(15-31-35)28(37)34(17-30-26)16-29(38)10-12-33(13-11-29)27(36)20-2-3-20/h4-9,14-15,17,20,38H,2-3,10-13,16H2,1H3.

What are the key properties of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 524.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).